(1S,5S)-3-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 514291
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C[C@@H]2CN[C@H](C1)CC2)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: C(Cn1ccnc1)Oc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C19H26N4O/c1-4-18-14-23(13-17(1)11-21-18)12-16-2-5-19(6-3-16)24-10-9-22-8-7-20-15-22/h2-3,5-8,15,17-18,21H,1,4,9-14H2/t17-,18-/m0/s1
• InChIKey: MYKQMOHXYWCOBS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9527128
• LogD (pH = 7.4): -0.9099364
• Log P: 1.698056
• 摩尔折射率: 95.5812 cm^3
• 极化性: 37.34548 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.94
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6